(3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide

C27H38N4O4 — CID 69065629

IUPAC(3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide
SMILESCOCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@H](NC(=O)C2CCCO2)C1)C1CC1
InChIInChI=1S/C27H38N4O4/c1-34-12-4-8-24(22-17-29-23-7-3-2-6-21(22)23)31(20-10-11-20)27(33)18-14-19(16-28-15-18)30-26(32)25-9-5-13-35-25/h2-3,6-7,17-20,24-25,28-29H,4-5,8-16H2,1H3,(H,30,32)/t18-,19+,24?,25?/m0/s1
InChIKeyJSPCAPNGIGWEBY-KPKAVXFZSA-N
MW482.63 g/mol
LogP2.90
Rot. Bonds10

About (3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide

(3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide (PubChem CID 69065629) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is (3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide
PubChem CID69065629
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name(3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide
SMILESCOCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@H](NC(=O)C2CCCO2)C1)C1CC1
InChIInChI=1S/C27H38N4O4/c1-34-12-4-8-24(22-17-29-23-7-3-2-6-21(22)23)31(20-10-11-20)27(33)18-14-19(16-28-15-18)30-26(32)25-9-5-13-35-25/h2-3,6-7,17-20,24-25,28-29H,4-5,8-16H2,1H3,(H,30,32)/t18-,19+,24?,25?/m0/s1
InChIKeyJSPCAPNGIGWEBY-KPKAVXFZSA-N
XLogP2.90
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide
CID 90742573
(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide
CID 90912421
tert-butyl N-[(3R,5S)-5-[cyclopropyl-[1-(1H-indol-3-yl)-4-methoxybutyl]carbamoyl]piperidin-3-yl]carbamate
CID 69074285
(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide
CID 90685428
(3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide
CID 67273635
N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]piperidine-3-carboxamide
CID 69066967
(2S)-N-(azetidin-3-yl)oxolane-2-carboxamide
CID 104856358
N-[3-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 43049716
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]oxolane-2-carboxamide
CID 112793678
(2S)-N-ethyl-N-(1H-indol-3-ylmethyl)oxolane-2-carboxamide
CID 99826862
2-methoxyethyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
CID 69065258
[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808245

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide?
The IUPAC name of (3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide (CID 69065629) is (3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide?
The canonical SMILES for (3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide is COCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@H](NC(=O)C2CCCO2)C1)C1CC1.
What is the InChIKey of (3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide?
The InChIKey is JSPCAPNGIGWEBY-KPKAVXFZSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-34-12-4-8-24(22-17-29-23-7-3-2-6-21(22)23)31(20-10-11-20)27(33)18-14-19(16-28-15-18)30-26(32)25-9-5-13-35-25/h2-3,6-7,17-20,24-25,28-29H,4-5,8-16H2,1H3,(H,30,32)/t18-,19+,24?,25?/m0/s1.
What are the key properties of (3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide?
(3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-(oxolane-2-carbonylamino)piperidine-3-carboxamide is sourced from PubChem (CID 69065629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).